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OpenDAS
torchani
Commits
5ff2f8fc
Unverified
Commit
5ff2f8fc
authored
Nov 19, 2020
by
Ignacio Pickering
Committed by
GitHub
Nov 19, 2020
Browse files
provide better error message (#550)
parent
656aa037
Changes
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torchani/data/__init__.py
torchani/data/__init__.py
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torchani/data/__init__.py
View file @
5ff2f8fc
...
...
@@ -188,6 +188,9 @@ class Transformations:
X
.
append
([
1
]
*
n
)
X
=
numpy
.
array
(
X
).
transpose
()
Y
=
numpy
.
array
(
Y
)
if
Y
.
shape
[
0
]
==
0
:
raise
RuntimeError
(
"subtract_self_energies could not find any energies in the provided dataset.
\n
"
"Please make sure the path provided to data.load() points to a dataset has energies and is not empty or corrupted."
)
sae
,
_
,
_
,
_
=
numpy
.
linalg
.
lstsq
(
X
,
Y
,
rcond
=
None
)
sae_
=
sae
if
shifter
.
fit_intercept
:
...
...
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